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Showing metabocard for Photoantheole (HMDB0302636)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:18:39 UTC
Update Date2021-09-23 19:18:39 UTC
HMDB IDHMDB0302636
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhotoantheole
Description4,4'-dimethoxystilbene is a member of the class of compounds known as stilbenes. Stilbenes are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 4,4'-dimethoxystilbene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4,4'-dimethoxystilbene can be found in anise, which makes 4,4'-dimethoxystilbene a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302636 (Photoantheole)


  Mrv1652307301920062D          

 20 21  0  0  0  0            999 V2000
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302636 (Photoantheole)

HMDB0302636
     RDKit          3D
Photoantheole
 34 35  0  0  0  0  0  0  0  0999 V2000
   -6.8462    0.4003    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9877   -0.4693   -0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -0.3432   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -1.2252   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -1.0841   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -0.0843   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.1010   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -0.6437   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.4695   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -1.3366   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   -1.1950   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -0.1930   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -0.0468   -0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625    1.0094    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.6695    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    0.5244    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    0.8042    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    0.6613    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395    1.4603    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8844    0.2590    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8366    0.1816    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -2.0301   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -1.7906   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.9269    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -1.4744   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -2.1352   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   -1.9001   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.8997    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    1.9636   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    0.8691    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.4751    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    1.2369    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    1.6192    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    1.3598    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 18  3  1  0
 16  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END
Download

3D SDF for HMDB0302636 (Photoantheole)


  Mrv1652307301920062D          

 20 21  0  0  0  0            999 V2000
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302636

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+

> <INCHI_KEY>
CAWFCZIEFIQKRV-ONEGZZNKSA-N

> <FORMULA>
C16H16O2

> <MOLECULAR_WEIGHT>
240.297

> <EXACT_MASS>
240.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.8759537268461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene

> <JCHEM_LOGP>
3.99774432

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.521984142869036

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
74.43920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302636 (Photoantheole)

HMDB0302636
     RDKit          3D
Photoantheole
 34 35  0  0  0  0  0  0  0  0999 V2000
   -6.8462    0.4003    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9877   -0.4693   -0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -0.3432   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -1.2252   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -1.0841   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -0.0843   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.1010   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -0.6437   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.4695   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -1.3366   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   -1.1950   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -0.1930   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -0.0468   -0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625    1.0094    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.6695    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    0.5244    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    0.8042    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    0.6613    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395    1.4603    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8844    0.2590    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8366    0.1816    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -2.0301   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -1.7906   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.9269    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -1.4744   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -2.1352   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   -1.9001   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.8997    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    1.9636   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    0.8691    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.4751    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    1.2369    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    1.6192    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    1.3598    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 18  3  1  0
 16  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END
Download

PDB for HMDB0302636 (Photoantheole)

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0      -2.667   1.540   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      -6.668   2.310   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3    4   13   19                                                  
CONECT    4    3   14   20                                                  
CONECT    5    9   13                                                       
CONECT    6   10   13                                                       
CONECT    7   11   14                                                       
CONECT    8   12   14                                                       
CONECT    9    5   15                                                       
CONECT   10    6   15                                                       
CONECT   11    7   16                                                       
CONECT   12    8   16                                                       
CONECT   13    3    5    6                                                  
CONECT   14    4    7    8                                                  
CONECT   15    9   10   17                                                  
CONECT   16   11   12   18                                                  
CONECT   17    1   15                                                       
CONECT   18    2   16                                                       
CONECT   19    3                                                            
CONECT   20    4                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END
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3D PDB for HMDB0302636 (Photoantheole)

COMPND    HMDB0302636
HETATM    1  C1  UNL     1      -6.846   0.400   0.611  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.988  -0.469  -0.101  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.618  -0.343  -0.098  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.850  -1.225  -0.814  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.458  -1.084  -0.801  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.869  -0.084  -0.088  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.410   0.101  -0.047  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.457  -0.644  -0.665  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.901  -0.470  -0.631  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.742  -1.337  -1.340  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.109  -1.195  -1.326  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.737  -0.193  -0.614  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.109  -0.047  -0.596  1.00  0.00           O  
HETATM   14  C12 UNL     1       6.663   1.009   0.162  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.930   0.670   0.089  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.538   0.524   0.074  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.637   0.804   0.632  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.013   0.661   0.617  1.00  0.00           C  
HETATM   19  H1  UNL     1      -6.539   1.460   0.498  1.00  0.00           H  
HETATM   20  H2  UNL     1      -7.884   0.259   0.216  1.00  0.00           H  
HETATM   21  H3  UNL     1      -6.837   0.182   1.694  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.279  -2.030  -1.390  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.891  -1.791  -1.371  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.002   0.927   0.547  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.080  -1.474  -1.265  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.251  -2.135  -1.908  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.733  -1.900  -1.898  1.00  0.00           H  
HETATM   28  H10 UNL     1       7.775   0.900   0.096  1.00  0.00           H  
HETATM   29  H11 UNL     1       6.311   1.964  -0.274  1.00  0.00           H  
HETATM   30  H12 UNL     1       6.318   0.869   1.207  1.00  0.00           H  
HETATM   31  H13 UNL     1       4.377   1.475   0.666  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.946   1.237   0.650  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.238   1.619   1.218  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.620   1.360   1.183  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   17
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   10   16
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   15
CONECT   13   14
CONECT   14   28   29   30
CONECT   15   16   16   31
CONECT   16   32
CONECT   17   18   18   33
CONECT   18   34
END
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SMILES for HMDB0302636 (Photoantheole)

[H]\C(=C(\[H])C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1
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INCHI for HMDB0302636 (Photoantheole)

InChI=1S/C16H16O2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5E-44'-DimethoxystilbeneChEMBL
Chemical FormulaC16H16O2
Average Molecular Weight240.297
Monoisotopic Molecular Weight240.115029756
IUPAC Name1-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
Traditional Name1-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C16H16O2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+
InChI KeyCAWFCZIEFIQKRV-ONEGZZNKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Phenoxy compound
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity74.44 m³·mol⁻¹ChemAxon
Polarizability27.88 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+156.00332859911
AllCCS[M+H-H2O]+151.92632859911
AllCCS[M+Na]+160.88832859911
AllCCS[M+NH4]+159.79632859911
AllCCS[M-H]-160.19432859911
AllCCS[M+Na-2H]-159.8832859911
AllCCS[M+HCOO]-159.6632859911
DeepCCS[M+H]+161.39730932474
DeepCCS[M-H]-159.00130932474
DeepCCS[M-2H]-192.39730932474
DeepCCS[M+Na]+167.57130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photoantheole 10V, Positive-QTOFsplash10-0006-0090000000-ee728d66f586bca96c1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photoantheole 20V, Positive-QTOFsplash10-0006-0290000000-5723c8883db7f26f99d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photoantheole 40V, Positive-QTOFsplash10-0kcs-1920000000-60a2e43aeee6b547cb2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photoantheole 10V, Negative-QTOFsplash10-000i-0090000000-583e7914d0d3954fa9e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photoantheole 20V, Negative-QTOFsplash10-000i-0090000000-bf8780d7728f460ec23c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photoantheole 40V, Negative-QTOFsplash10-0596-1960000000-5038c6d4fd8f48eb62602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photoantheole 10V, Positive-QTOFsplash10-0006-0090000000-216ee17233bbc459995b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photoantheole 20V, Positive-QTOFsplash10-0006-0190000000-ec45309b82b4796acd742021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photoantheole 40V, Positive-QTOFsplash10-014r-2900000000-6ca23b13c372a8d7ae272021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photoantheole 10V, Negative-QTOFsplash10-000i-0090000000-542358ca49c8d7c095422021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photoantheole 20V, Negative-QTOFsplash10-000i-0090000000-6eaec8ef63a68d598bbf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photoantheole 40V, Negative-QTOFsplash10-05r3-0910000000-3017571568c3d0a001442021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005512
KNApSAcK IDNot Available
Chemspider ID556587
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available